N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C26H28N6O3 — CID 162396204

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3[nH]nc4ccccc34)cc12
InChIInChI=1S/C26H28N6O3/c1-15(2)11-22(30-26(34)23-13-18-19(29-23)9-6-10-24(18)35-3)25(33)28-16(14-27)12-21-17-7-4-5-8-20(17)31-32-21/h4-10,13,15-16,22,29H,11-12H2,1-3H3,(H,28,33)(H,30,34)(H,31,32)/t16-,22-/m0/s1
InChIKeyYOMKASDRHRXUOA-AOMKIAJQSA-N
MW472.55 g/mol
LogP3.45
Rot. Bonds9

About N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 162396204) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID162396204
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3[nH]nc4ccccc34)cc12
InChIInChI=1S/C26H28N6O3/c1-15(2)11-22(30-26(34)23-13-18-19(29-23)9-6-10-24(18)35-3)25(33)28-16(14-27)12-21-17-7-4-5-8-20(17)31-32-21/h4-10,13,15-16,22,29H,11-12H2,1-3H3,(H,28,33)(H,30,34)(H,31,32)/t16-,22-/m0/s1
InChIKeyYOMKASDRHRXUOA-AOMKIAJQSA-N
XLogP3.45
TPSA135.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396201
N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162466407
N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479409
N-[1-[[1-cyano-2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478815
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166133396
(2R)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158044758
N-[(2S)-1-[[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396181
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583
N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749589
N-[1-[[1-cyano-2-(2-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167077021
N-[(2S)-1-[(2-amino-2-oxo-1-pyridin-3-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478789
N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-pyrrolidin-1-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749480

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 162396204) is N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3[nH]nc4ccccc34)cc12.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is YOMKASDRHRXUOA-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-15(2)11-22(30-26(34)23-13-18-19(29-23)9-6-10-24(18)35-3)25(33)28-16(14-27)12-21-17-7-4-5-8-20(17)31-32-21/h4-10,13,15-16,22,29H,11-12H2,1-3H3,(H,28,33)(H,30,34)(H,31,32)/t16-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162396204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).